(1R,6S)-3,8-diazabicyclo[4.2.0]octane-8-carboxylic acid

C7H12N2O2 — CID 68697896

IUPAC(1R,6S)-3,8-diazabicyclo[4.2.0]octane-8-carboxylic acid
SMILESO=C(O)N1C[C@@H]2CCNC[C@@H]21
InChIInChI=1S/C7H12N2O2/c10-7(11)9-4-5-1-2-8-3-6(5)9/h5-6,8H,1-4H2,(H,10,11)/t5-,6-/m0/s1
InChIKeyDDLFHTXPHNHBIE-WDSKDSINSA-N
MW156.18 g/mol
LogP-0.04
Rot. Bonds

About (1R,6S)-3,8-diazabicyclo[4.2.0]octane-8-carboxylic acid

(1R,6S)-3,8-diazabicyclo[4.2.0]octane-8-carboxylic acid (PubChem CID 68697896) has the molecular formula C7H12N2O2 and a molecular weight of 156.18 g/mol. Its IUPAC name is (1R,6S)-3,8-diazabicyclo[4.2.0]octane-8-carboxylic acid.

Molecular Properties

Compound Name(1R,6S)-3,8-diazabicyclo[4.2.0]octane-8-carboxylic acid
PubChem CID68697896
Molecular FormulaC7H12N2O2
Molecular Weight156.18 g/mol
Exact Mass156.09
IUPAC Name(1R,6S)-3,8-diazabicyclo[4.2.0]octane-8-carboxylic acid
SMILESO=C(O)N1C[C@@H]2CCNC[C@@H]21
InChIInChI=1S/C7H12N2O2/c10-7(11)9-4-5-1-2-8-3-6(5)9/h5-6,8H,1-4H2,(H,10,11)/t5-,6-/m0/s1
InChIKeyDDLFHTXPHNHBIE-WDSKDSINSA-N
XLogP-0.04
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,6S)-3,8-diazabicyclo[4.2.0]octane-8-carboxylic acid?
The IUPAC name of (1R,6S)-3,8-diazabicyclo[4.2.0]octane-8-carboxylic acid (CID 68697896) is (1R,6S)-3,8-diazabicyclo[4.2.0]octane-8-carboxylic acid.
What is the SMILES notation for (1R,6S)-3,8-diazabicyclo[4.2.0]octane-8-carboxylic acid?
The canonical SMILES for (1R,6S)-3,8-diazabicyclo[4.2.0]octane-8-carboxylic acid is O=C(O)N1C[C@@H]2CCNC[C@@H]21.
What is the InChIKey of (1R,6S)-3,8-diazabicyclo[4.2.0]octane-8-carboxylic acid?
The InChIKey is DDLFHTXPHNHBIE-WDSKDSINSA-N. The full InChI is InChI=1S/C7H12N2O2/c10-7(11)9-4-5-1-2-8-3-6(5)9/h5-6,8H,1-4H2,(H,10,11)/t5-,6-/m0/s1.
What are the key properties of (1R,6S)-3,8-diazabicyclo[4.2.0]octane-8-carboxylic acid?
(1R,6S)-3,8-diazabicyclo[4.2.0]octane-8-carboxylic acid has a molecular weight of 156.18 g/mol, XLogP of -0.04, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-3,8-diazabicyclo[4.2.0]octane-8-carboxylic acid is sourced from PubChem (CID 68697896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).